5-ethyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

C11H15N3O — CID 118974124

IUPAC5-ethyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESCCN1Cc2nc3n(c(=O)c2C1)CCC3
InChIInChI=1S/C11H15N3O/c1-2-13-6-8-9(7-13)12-10-4-3-5-14(10)11(8)15/h2-7H2,1H3
InChIKeyMGGQGAIWKHPVJX-UHFFFAOYSA-N
MW205.26 g/mol
LogP0.52
Rot. Bonds1

About 5-ethyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

5-ethyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (PubChem CID 118974124) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 5-ethyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.

Molecular Properties

Compound Name5-ethyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
PubChem CID118974124
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name5-ethyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
SMILESCCN1Cc2nc3n(c(=O)c2C1)CCC3
InChIInChI=1S/C11H15N3O/c1-2-13-6-8-9(7-13)12-10-4-3-5-14(10)11(8)15/h2-7H2,1H3
InChIKeyMGGQGAIWKHPVJX-UHFFFAOYSA-N
XLogP0.52
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The IUPAC name of 5-ethyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (CID 118974124) is 5-ethyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.
What is the SMILES notation for 5-ethyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The canonical SMILES for 5-ethyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is CCN1Cc2nc3n(c(=O)c2C1)CCC3.
What is the InChIKey of 5-ethyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
The InChIKey is MGGQGAIWKHPVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-2-13-6-8-9(7-13)12-10-4-3-5-14(10)11(8)15/h2-7H2,1H3.
What are the key properties of 5-ethyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?
5-ethyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one has a molecular weight of 205.26 g/mol, XLogP of 0.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,5,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is sourced from PubChem (CID 118974124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).